Khusinol acetate
PubChem CID: 91746699
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| Compound Synonyms | Khusinol acetate, FRBOFOXWQNXDHB-SOEBMCCKSA-N, Q67879981 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]CC=CCC6C=C)CC[C@H]6CC)C)))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5S)-3-methyl-8-methylidene-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C=CCCC12 |
| Inchi Key | FRBOFOXWQNXDHB-SOEBMCCKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | khusinol acetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC=C(C)C |
| Compound Name | Khusinol acetate |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O2/c1-10(2)14-7-6-12(4)17-15(14)8-11(3)9-16(17)19-13(5)18/h8,10,14-17H,4,6-7,9H2,1-3,5H3/t14-,15?,16-,17?/m0/s1 |
| Smiles | CC1=CC2[C@@H](CCC(=C)C2[C@H](C1)OC(=O)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.767758 - 2. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712110 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699942 - 4. Outgoing r'ship
FOUND_INto/from Mentha Rotundifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701121 - 5. Outgoing r'ship
FOUND_INto/from Salvia Hians (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643987 - 6. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.901612 - 7. Outgoing r'ship
FOUND_INto/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594 - 8. Outgoing r'ship
FOUND_INto/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594